#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001619.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001619
_chemical_name_systematic          'Bismuth barium oxide (1.5/0.5/2.75)'
_chemical_formula_structural       '(Bi1.5 Ba0.5) O2.75'
_chemical_formula_sum            'Ba0.5 Bi1.5 O2.75'
_[local]_cod_chemical_formula_sum_orig 'Ba.5 Bi1.5 O2.75'
_publ_section_title
;
The anionic superconductor Bi~3~BaO~5.5~: A bcc structure closely
related to the perovskite. Relationships with anti $-alpha-AgI
;
loop_
_publ_author_name
  'Michel'
  'Pelloquin, D'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    109
_journal_year                      1994
_journal_page_first                122
_journal_page_last                 126
_cell_length_a                     4.3822(2)
_cell_length_b                     4.3822(2)
_cell_length_c                     4.3822(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       84.2
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'I m -3 m'
_symmetry_Int_Tables_number        229
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  'x,z,y'
  'y,x,z'
  'z,y,x'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  'x,-z,-y'
  'y,-x,-z'
  'z,-y,-x'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  '-x,z,-y'
  '-y,x,-z'
  '-z,y,-x'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '-x,-z,y'
  '-y,-x,z'
  '-z,-y,x'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
  '-x,-z,-y'
  '-y,-x,-z'
  '-z,-y,-x'
  '-x,y,z'
  '-y,z,x'
  '-z,x,y'
  '-x,z,y'
  '-y,x,z'
  '-z,y,x'
  'x,-y,z'
  'y,-z,x'
  'z,-x,y'
  'x,-z,y'
  'y,-x,z'
  'z,-y,x'
  'x,y,-z'
  'y,z,-x'
  'z,x,-y'
  'x,z,-y'
  'y,x,-z'
  'z,y,-x'
  '1/2+x,1/2+y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2+z,1/2+x,1/2+y'
  '1/2+x,1/2+z,1/2+y'
  '1/2+y,1/2+x,1/2+z'
  '1/2+z,1/2+y,1/2+x'
  '1/2+x,1/2-y,1/2-z'
  '1/2+y,1/2-z,1/2-x'
  '1/2+z,1/2-x,1/2-y'
  '1/2+x,1/2-z,1/2-y'
  '1/2+y,1/2-x,1/2-z'
  '1/2+z,1/2-y,1/2-x'
  '1/2-x,1/2+y,1/2-z'
  '1/2-y,1/2+z,1/2-x'
  '1/2-z,1/2+x,1/2-y'
  '1/2-x,1/2+z,1/2-y'
  '1/2-y,1/2+x,1/2-z'
  '1/2-z,1/2+y,1/2-x'
  '1/2-x,1/2-y,1/2+z'
  '1/2-y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2+y'
  '1/2-x,1/2-z,1/2+y'
  '1/2-y,1/2-x,1/2+z'
  '1/2-z,1/2-y,1/2+x'
  '1/2-x,1/2-y,1/2-z'
  '1/2-y,1/2-z,1/2-x'
  '1/2-z,1/2-x,1/2-y'
  '1/2-x,1/2-z,1/2-y'
  '1/2-y,1/2-x,1/2-z'
  '1/2-z,1/2-y,1/2-x'
  '1/2-x,1/2+y,1/2+z'
  '1/2-y,1/2+z,1/2+x'
  '1/2-z,1/2+x,1/2+y'
  '1/2-x,1/2+z,1/2+y'
  '1/2-y,1/2+x,1/2+z'
  '1/2-z,1/2+y,1/2+x'
  '1/2+x,1/2-y,1/2+z'
  '1/2+y,1/2-z,1/2+x'
  '1/2+z,1/2-x,1/2+y'
  '1/2+x,1/2-z,1/2+y'
  '1/2+y,1/2-x,1/2+z'
  '1/2+z,1/2-y,1/2+x'
  '1/2+x,1/2+y,1/2-z'
  '1/2+y,1/2+z,1/2-x'
  '1/2+z,1/2+x,1/2-y'
  '1/2+x,1/2+z,1/2-y'
  '1/2+y,1/2+x,1/2-z'
  '1/2+z,1/2+y,1/2-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Ba2+   2.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Bi1   Bi3+   2 a 0. 0. 0. 0.75  0 d
  Ba1   Ba2+   2 a 0. 0. 0. 0.25  0 d
  O1    O2-    6 b 0.5 0. 0. 0.4583  0 d
_refine_ls_R_factor_all            0.0339
_cod_database_code 1001619